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LiNd(H4Pd)2

Alexandria ALEX

Alex-ID: agm007567992 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
LiNd(H4Pd)2
Alex-ID
agm007567992
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
114.82
ų
Cell a
5.1369
Å
Cell b
4.9874
Å
Cell c
5.9337
Å
α angle
74.86
°
β angle
76.94
°
γ angle
51.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiNd(H4Pd)2
Li
1.00 · 8.3%
Nd
1.00 · 8.3%
H
8.00 · 66.7%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1028
eV/atom
Formation energy
-0.3214
eV/atom
Corrected total energy
-46.8461
eV
Raw total energy
-46.8461
eV

Electronic Structure

Indirect band gap
0.1753
eV
Direct band gap
0.5143
eV
DOS at Fermi level
0.8418
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_303_spg148

Decomposition

LiH3Pd NdH4Pd H2

Computed at

2025-04-28 22:33:46

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007567992).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm007567992
data_agm007567992
_cell_length_a     5.13687
_cell_length_b     4.98738
_cell_length_c     5.93371
_cell_angle_alpha  74.85793
_cell_angle_beta   76.94482
_cell_angle_gamma  51.74451
_cell_volume       114.81589
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Li1 Li 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.50000 0.50000 0.50000 1.00000
  H1 H 0.54060 0.95452 0.57743 1.00000
  H2 H 0.44591 0.81826 0.06789 1.00000
  H3 H 0.45940 0.04548 0.42257 1.00000
  H4 H 0.55409 0.18174 0.93211 1.00000
  H5 H 0.00923 0.09405 0.31269 1.00000
  H6 H 0.99077 0.90595 0.68731 1.00000
  H7 H 0.10818 0.59538 0.25145 1.00000
  H8 H 0.89182 0.40462 0.74855 1.00000
  Pd1 Pd 0.25277 0.22754 0.16135 1.00000
  Pd2 Pd 0.74723 0.77246 0.83865 1.00000
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